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GWQ

GWQ
Name:	Ruthenium (bis-(phenanthroline)) (11-cyano-dipyridophenazine)
Formula:	C43 H25 N9 Ru
SMILES:	N#Cc1ccc2nc3c4ccc[n+]5c4c6c(ccc[n+]6[Ru-4]578([n+]9cccc%10ccc%11ccc[n+]7c%11c9%10)[n+]%12cccc%13ccc%14ccc[n+]8c%14c%12%13)c3nc2c1
InChi:	InChI=1S/C19H9N5.2C12H8N2.Ru/c20-10-11-5-6-14-15(9-11)24-19-13-4-2-8-22-17(13)16-12(18(19)23-14)3-1-7-21-16
Definition date:	2018-10-12
Last modified:	2019-10-25
Release date:	2019-10-30

K1H

K1H
Name:	methyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate
Formula:	C21 H26 N6 O2
SMILES:	COC(=O)N1CCN(CC1)[CH]2CC[CH](CC2)Nc3ncnc4ccc(cc34)C#N
InChi:	InChI=1S/C21H26N6O2/c1-29-21(28)27-10-8-26(9-11-27)17-5-3-16(4-6-17)25-20-18-12-15(13-22)2-7-19(18)23-14-24-20/h2,7,12,14,16-17H,3-6,8-11H2,1H3,(H,23,24,25)/t16-,17-
Definition date:	2019-04-15
Last modified:	2019-10-25
Release date:	2019-10-30
Identifier:	methyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate

9SF

9SF
Name:	3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl}quinazolin-4(3H)-one
Formula:	C16 H19 N3 O3
SMILES:	N=2c1ccccc1C(N(C=2)CC(=O)CC3NCCCC3O)=O
InChi:	InChI=1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2/t14-,15+/m1/s1
Definition date:	2018-07-17
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl}quinazolin-4(3H)-one

EI9

EI9
Name:	3-{(1-oxo-1,2-dihydroisoquinolin-7-yl)[(pyridin-4-yl)methyl]sulfamoyl}benzene-1-sulfonyl fluoride
Formula:	C21 H16 F N3 O5 S2
SMILES:	C1(=O)NC=Cc2c1cc(cc2)N(Cc3ccncc3)S(c4cccc(c4)S(=O)(=O)F)(=O)=O
InChi:	InChI=1S/C21H16FN3O5S2/c22-31(27,28)18-2-1-3-19(13-18)32(29,30)25(14-15-6-9-23-10-7-15)17-5-4-16-8-11-24-21(26)20(16)12-17/h1-13H,14H2,(H,24,26)
Definition date:	2019-08-20
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	3-{(1-oxo-1,2-dihydroisoquinolin-7-yl)[(pyridin-4-yl)methyl]sulfamoyl}benzene-1-sulfonyl fluoride

BVZ

BVZ
Name:	[2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]-tris(oxidanyl)boranuide
Formula:	C21 H25 B N3 O5 S
SMILES:	O[B-](O)(O)c1ccccc1CN2CCCN(CC2)[S](=O)(=O)c3cccc4cnccc34
InChi:	InChI=1S/C21H25BN3O5S/c26-22(27,28)20-7-2-1-5-18(20)16-24-11-4-12-25(14-13-24)31(29,30)21-8-3-6-17-15-23-10-9-19(17)21/h1-3,5-10,15,26-28H,4,11-14,16H2/q-1
Definition date:	2017-10-19
Last modified:	2019-10-18
Release date:	2018-10-31
Identifier:	[2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]-tris(oxidanyl)boranuide

DN0

DN0
Name:	2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyridin-2-yl]-~{N}-(phenylmethyl)ethanamide
Formula:	C26 H29 N3 O3
SMILES:	O=C(Cc1ccc(cn1)c2ccc(OCCN3CCOCC3)cc2)NCc4ccccc4
InChi:	InChI=1S/C26H29N3O3/c30-26(28-19-21-4-2-1-3-5-21)18-24-9-6-23(20-27-24)22-7-10-25(11-8-22)32-17-14-29-12-15-31-16-13-29/h1-11,20H,12-19H2,(H,28,30)
Definition date:	2019-08-15
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyridin-2-yl]-~{N}-(phenylmethyl)ethanamide

8HO

8HO
Name:	2-[(1-methyl-4-oxidanyl-7-phenoxy-isoquinolin-3-yl)carbonylamino]ethanoic acid
Formula:	C19 H16 N2 O5
SMILES:	Cc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3ccccc3)cc12
InChi:	InChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23)
Definition date:	2017-07-11
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	2-[(1-methyl-4-oxidanyl-7-phenoxy-isoquinolin-3-yl)carbonylamino]ethanoic acid

AH3

AH3
Name:	7-ethoxy-6-methoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
Formula:	C13 H17 N O3
SMILES:	c2c1c(CCN(C1)C=O)cc(c2OCC)OC
InChi:	InChI=1S/C13H17NO3/c1-3-17-13-7-11-8-14(9-15)5-4-10(11)6-12(13)16-2/h6-7,9H,3-5,8H2,1-2H3
Definition date:	2018-11-01
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	7-ethoxy-6-methoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde

AH6

AH6
Name:	6-ethoxy-7-methoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
Formula:	C13 H17 N O3
SMILES:	c2c1CN(CCc1cc(c2OC)OCC)C=O
InChi:	InChI=1S/C13H17NO3/c1-3-17-13-6-10-4-5-14(9-15)8-11(10)7-12(13)16-2/h6-7,9H,3-5,8H2,1-2H3
Definition date:	2018-11-01
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	6-ethoxy-7-methoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde

AH9

AH9
Name:	6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
Formula:	C12 H15 N O3
SMILES:	c2c1CN(CCc1cc(c2OC)OC)C=O
InChi:	InChI=1S/C12H15NO3/c1-15-11-5-9-3-4-13(8-14)7-10(9)6-12(11)16-2/h5-6,8H,3-4,7H2,1-2H3
Definition date:	2018-11-02
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde

AJL

AJL
Name:	(1S)-1-[(1H-indol-3-yl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
Formula:	C21 H22 N2 O3
SMILES:	c2c1C(N(CCc1cc(c2OC)OC)C=O)Cc3cnc4ccccc34
InChi:	InChI=1S/C21H22N2O3/c1-25-20-10-14-7-8-23(13-24)19(17(14)11-21(20)26-2)9-15-12-22-18-6-4-3-5-16(15)18/h3-6,10-13,19,22H,7-9H2,1-2H3/t19-/m0/s1
Definition date:	2018-11-03
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	(1S)-1-[(1H-indol-3-yl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde

AJX

AJX
Name:	(1S)-1-[3-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
Formula:	C23 H26 N2 O3
SMILES:	c4c3C(CCCc1cnc2ccccc12)N(CCc3cc(c4OC)OC)C=O
InChi:	InChI=1S/C23H26N2O3/c1-27-22-12-16-10-11-25(15-26)21(19(16)13-23(22)28-2)9-5-6-17-14-24-20-8-4-3-7-18(17)20/h3-4,7-8,12-15,21,24H,5-6,9-11H2,1-2H3/t21-/m0/s1
Definition date:	2018-11-08
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	(1S)-1-[3-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde

AK0

AK0
Name:	(1S)-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
Formula:	C22 H23 F N2 O3
SMILES:	c2c1C(N(CCc1cc(c2OC)OC)C=O)CCc3cnc4c3ccc(c4)F
InChi:	InChI=1S/C22H23FN2O3/c1-27-21-9-14-7-8-25(13-26)20(18(14)11-22(21)28-2)6-3-15-12-24-19-10-16(23)4-5-17(15)19/h4-5,9-13,20,24H,3,6-8H2,1-2H3/t20-/m0/s1
Definition date:	2018-11-08
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	(1S)-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde

AKO

AKO
Name:	(1S)-6,7-dimethoxy-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
Formula:	C23 H26 N2 O3
SMILES:	c2c1C(N(CCc1cc(c2OC)OC)C=O)CCc3cnc4c3ccc(c4)C
InChi:	InChI=1S/C23H26N2O3/c1-15-4-6-18-17(13-24-20(18)10-15)5-7-21-19-12-23(28-3)22(27-2)11-16(19)8-9-25(21)14-26/h4,6,10-14,21,24H,5,7-9H2,1-3H3/t21-/m0/s1
Definition date:	2018-11-08
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	(1S)-6,7-dimethoxy-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3,4-dihydroisoquinoline-2(1H)-carbaldehyde

AKU

AKU
Name:	(1S)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
Formula:	C22 H24 N2 O3
SMILES:	c2c1C(N(CCc1cc(c2OC)OC)C=O)CCc3cnc4c3cccc4
InChi:	InChI=1S/C22H24N2O3/c1-26-21-11-15-9-10-24(14-25)20(18(15)12-22(21)27-2)8-7-16-13-23-19-6-4-3-5-17(16)19/h3-6,11-14,20,23H,7-10H2,1-2H3/t20-/m0/s1
Definition date:	2018-11-08
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	(1S)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde

EI8

EI8
Name:	3-{[(4-cyanophenyl)methyl](1-oxo-1,2-dihydroisoquinolin-7-yl)sulfamoyl}benzene-1-sulfonyl fluoride
Formula:	C23 H16 F N3 O5 S2
SMILES:	C(#N)c1ccc(cc1)CN(c2cc3c(cc2)C=CNC3=O)S(c4cc(S(=O)(=O)F)ccc4)(=O)=O
InChi:	InChI=1S/C23H16FN3O5S2/c24-33(29,30)20-2-1-3-21(13-20)34(31,32)27(15-17-6-4-16(14-25)5-7-17)19-9-8-18-10-11-26-23(28)22(18)12-19/h1-13H,15H2,(H,26,28)
Definition date:	2019-08-14
Last modified:	2019-10-11
Release date:	2019-10-16
Identifier:	3-{[(4-cyanophenyl)methyl](1-oxo-1,2-dihydroisoquinolin-7-yl)sulfamoyl}benzene-1-sulfonyl fluoride

BQ3

BQ3
Name:	tert-butyl 7-amino-3,4-dihydroisoquinoline-2(1H)-carboxylate
Formula:	C14 H20 N2 O2
SMILES:	C(OC(=O)N1Cc2c(CC1)ccc(N)c2)(C)(C)C
InChi:	InChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-7-6-10-4-5-12(15)8-11(10)9-16/h4-5,8H,6-7,9,15H2,1-3H3
Definition date:	2019-02-28
Last modified:	2019-10-11
Release date:	2019-10-16
Identifier:	tert-butyl 7-amino-3,4-dihydroisoquinoline-2(1H)-carboxylate

VH0

VH0
Name:	(2S,4S)-4-[4-(aminomethyl)-1,2,3-triazol-1-yl]pyrrolidine-2-carboxylic acid
Formula:	C8 H13 N5 O2
SMILES:	O=C(O)C2NCC(n1nnc(c1)CN)C2
InChi:	InChI=1S/C8H13N5O2/c9-2-5-4-13(12-11-5)6-1-7(8(14)15)10-3-6/h4,6-7,10H,1-3,9H2,(H,14,15)/t6-,7-/m0/s1
Definition date:	2013-04-23
Last modified:	2019-10-07
Release date:	2013-05-01
Identifier:	(4S)-4-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]-L-proline

RT0

RT0
Name:	(2S,4S)-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]pyrrolidine-2-carboxylic acid
Formula:	C13 H13 F N4 O2
SMILES:	O=C(O)C3NCC(n1nnc(c1)c2ccc(F)cc2)C3
InChi:	InChI=1S/C13H13FN4O2/c14-9-3-1-8(2-4-9)12-7-18(17-16-12)10-5-11(13(19)20)15-6-10/h1-4,7,10-11,15H,5-6H2,(H,19,20)/t10-,11-/m0/s1
Definition date:	2013-04-23
Last modified:	2019-10-07
Release date:	2013-05-01
Identifier:	(4S)-4-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-L-proline

XZ1

XZ1
Name:	4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-methoxy-quinazolin-6-ol
Formula:	C15 H11 Cl F N3 O2
SMILES:	COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1O
InChi:	InChI=1S/C15H11ClFN3O2/c1-22-14-6-12-9(5-13(14)21)15(19-7-18-12)20-8-2-3-11(17)10(16)4-8/h2-7,21H,1H3,(H,18,19,20)
Definition date:	2019-08-15
Last modified:	2019-10-04
Release date:	2019-10-09
Identifier:	4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-methoxy-quinazolin-6-ol

KD7

KD7
Name:	N-(3-phenylpropanoyl)-3-(1,3-thiazol-4-yl)-L-alanyl-N-[(1S,2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-hydroxypentan-2-yl]-L-valinamide
Formula:	C33 H42 N8 O4 S2
SMILES:	C(=O)(CCc1ccccc1)NC(C(=O)NC(C(=O)NC(CCCNC(N)=N)C(c2sc3c(n2)cccc3)O)C(C)C)Cc4cscn4
InChi:	InChI=1S/C33H42N8O4S2/c1-20(2)28(41-30(44)25(17-22-18-46-19-37-22)38-27(42)15-14-21-9-4-3-5-10-21)31(45)39-24(12-8-16-36-33(34)35)29(43)32-40-23-11-6-7-13-26(23)47-32/h3-7,9-11,13,18-20,24-25,28-29,43H,8,12,14-17H2,1-2H3,(H,38,42)(H,39,45)(H,41,44)(H4,34,35,36)/t24-,25-,28-,29-/m0/s1
Definition date:	2018-11-20
Last modified:	2019-09-27
Release date:	2019-10-02
Identifier:	N-(3-phenylpropanoyl)-3-(1,3-thiazol-4-yl)-L-alanyl-N-[(1S,2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-hydroxypentan-2-yl]-L-valinamide

KZN

KZN
Name:	~{N}-[5-(3,4-dihydro-1~{H}-isoquinolin-2-ylsulfonyl)-2-methoxy-phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide
Formula:	C26 H24 N4 O5 S
SMILES:	COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S](=O)(=O)N4CCc5ccccc5C4
InChi:	InChI=1S/C26H24N4O5S/c1-35-24-11-10-19(36(33,34)30-13-12-17-6-2-3-7-18(17)16-30)14-23(24)27-25(31)15-22-20-8-4-5-9-21(20)26(32)29-28-22/h2-11,14H,12-13,15-16H2,1H3,(H,27,31)(H,29,32)
Definition date:	2019-07-08
Last modified:	2019-09-20
Release date:	2019-09-25
Identifier:	~{N}-[5-(3,4-dihydro-1~{H}-isoquinolin-2-ylsulfonyl)-2-methoxy-phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide

KZT

KZT
Name:	~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-quinolin-4-yl-ethanamide
Formula:	C24 H27 N3 O4 S
SMILES:	COc1ccc(cc1NC(=O)Cc2ccnc3ccccc23)[S](=O)(=O)N4CCCCCC4
InChi:	InChI=1S/C24H27N3O4S/c1-31-23-11-10-19(32(29,30)27-14-6-2-3-7-15-27)17-22(23)26-24(28)16-18-12-13-25-21-9-5-4-8-20(18)21/h4-5,8-13,17H,2-3,6-7,14-16H2,1H3,(H,26,28)
Definition date:	2019-07-08
Last modified:	2019-09-20
Release date:	2019-09-25
Identifier:	~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-quinolin-4-yl-ethanamide

L0T

L0T
Name:	8-acetamido-2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-carboxy-4-sulfonato-quinolin-8-yl)carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]quinoline-4-sulfonate
Formula:	C82 H44 N16 O34 S8
SMILES:	CC(=O)Nc1cccc2c(cc(nc12)C(=O)Nc3cccc4c(cc(nc34)C(=O)Nc5cccc6c(cc(nc56)C(=O)Nc7cccc8c(cc(nc78)C(=O)Nc9cccc%10c(cc(nc9%10)C(=O)Nc%11cccc%12c(cc(nc%11%12)C(=O)Nc%13cccc%14c(cc(nc%13%14)C(=O)Nc%15cccc%16c(cc(nc%15%16)C(O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O
InChi:	InChI=1S/C82H52N16O34S8/c1-34(99)83-43-18-2-10-35-59(133(109,110)111)26-51(84-67(35)43)75(100)92-44-19-3-11-36-60(134(112,113)114)27-52(85-68(36)44)76(101)93-45-20-4-12-37-61(135(115,116)117)28-53(86-69(37)45)77(102)94-46-21-5-13-38-62(136(118,119)120)29-54(87-70(38)46)78(103)95-47-22-6-14-39-63(137(121,122)123)30-55(88-71(39)47)79(104)96-48-23-7-15-40-64(138(124,125)126)31-56(89-72(40)48)80(105)97-49-24-8-16-41-65(139(127,128)129)32-57(90-73(41)49)81(106)98-50-25-9-17-42-66(140(130,131)132)33-58(82(107)108)91-74(42)50/h2-33H,1H3,(H,83,99)(H,92,100)(H,93,101)(H,94,102)(H,95,103)(H,96,104)(H,97,105)(H,98,106)(H,107,108)(H,109,110,111)(H,112,113,114)(H,115,116,117)(H,118,119,120)(H,121,122,123)(H,124,125,126)(H,127,128,129)(H,130,131,132)/p-8
Definition date:	2019-07-11
Last modified:	2019-09-20
Release date:	2019-09-25
Identifier:	8-acetamido-2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-carboxy-4-sulfonato-quinolin-8-yl)carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]quinoline-4-sulfonate

O4Y

O4Y
Name:	(2R)-2-(4-oxoquinazolin-3(4H)-yl)propanoic acid
Formula:	C11 H10 N2 O3
SMILES:	CC(C(O)=O)N2C=Nc1c(cccc1)C2=O
InChi:	InChI=1S/C11H10N2O3/c1-7(11(15)16)13-6-12-9-5-3-2-4-8(9)10(13)14/h2-7H,1H3,(H,15,16)/t7-/m1/s1
Definition date:	2019-06-11
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	(2R)-2-(4-oxoquinazolin-3(4H)-yl)propanoic acid

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